NC3 carbon-like nanotube as promising nanocarriers for anticancer drugs delivery; density functional theory studies
Cao Y. Dhahad H.A. Hussen H.M. Anqi A.E. Farouk N. Issakhov A. Xu N.-Y. Derakhshandeh M.
15 October 2021Elsevier B.V.
Journal of Molecular Liquids
2021#340
One of the widespread applications of nano-materials which is currently investigated is in drug delivery vehicles for various anticancer drugs for reducing their serious side effects which is usually done through their transportation into targeted tumor cells. In this study, the performance of a pristine NC3 carbon-like nanotube (NC3NT) was scrutinized as a vehicle to deliver 5-aminosalicylic acid (5-ASA) through density functional theory (DFT) at B3LYP-D3 theory level with 6-31G (d, p) basis set. The adsorption energies (Eads) for the ASA@NC3NT complexes were approximately −18.62 in the gas phase whereas they were approximately 29.73 kcal mol−1 in the water phase. The more negative Ead values in the solvent phase show that the NC3NT has the ability to enhance the solubility of 5-ASA and change the interaction between them in the aqueous phase. Based on fractional and NBO charge transfer analyses, the charge transport from the 5-ASA molecules to the surface of the NC3NT is significant. Moreover, the electronic spectra related to the ASA/NC3NT complexes have a blue shift towards shorter wavelengths of approximately 19 nm based on the ultraviolet–visible analysis. We can conclude, based on our calculations, that the above-mentioned nanotube could be employed as a vehicle for delivering 5-ASA.
Adsorption energies , Aminosalicylic acid , Anticancer drug , Blue shift and NC3 carbon-like nanotube
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School of Mechatronic Engineering, Xian Technological University, Xian, 710021, China
Mechanical Engineering Department, University of Technology, Baghdad, Iraq
Department of Mechanical Engineering, College of Engineering, King Khalid University, Abha, 61421, Saudi Arabia
Mechanical Engineering Department, College of Engineering, Prince Sattam Bin Abdulaziz University, Alkharj, 16273, Saudi Arabia
Mechanical Engineering Department, Faculty of Engineering, Red Sea University, Port Sudan, Sudan
Department of Mathematical and Computer Modelling, Al-Farabi Kazakh National University, Almaty, 050040, Kazakhstan
Department of Mathematics and Cybernetics, Kazakh British Technical University, Almaty, 050000, Kazakhstan
School of Chemistry and Materials Engineering, Huizhou University, Huizhou, 516007, China
Department of Chemistry, Faculty of Chemical Engineering, Mahshahr Branch, Islamic Azad University, Mahshahr, Iran
School of Mechatronic Engineering
Mechanical Engineering Department
Department of Mechanical Engineering
Mechanical Engineering Department
Mechanical Engineering Department
Department of Mathematical and Computer Modelling
Department of Mathematics and Cybernetics
School of Chemistry and Materials Engineering
Department of Chemistry
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